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Dynamic charge-transfer bond-order potential for gallium nitride

Albe, Karsten and Nord, J. and Nordlund, K. (2009):
Dynamic charge-transfer bond-order potential for gallium nitride.
In: Philos. Mag., Taylor & Francis, pp. 3477-3497, 89, (34-36), [Online-Edition: http://www.tandfonline.com/doi/abs/10.1080/14786430903313708],
[Article]

Abstract

We present an analytical interatomic potential for gallium nitride which is based on a new environment-dependent dynamic charge-transfer model. The model consists of a short-ranged bond-order potential that accounts for covalent/metallic interactions and an ionic Coulomb potential with effective point charges that are dynamically adjusted. In contrast to established models, these point charges are distance-dependent and vary with the number and type of nearest neighbour atoms. The basic concepts stem from the idea of bond charges. We assume pairwise symmetric charge transfer between atoms of different type forming a bond. Charge contributions of all bonds to an atomic site are weighted and added, yielding the effective charge per atom. Mulliken charges, as obtained from density-functional theory calculations within the local-density approximation, are used for adjusting the parameters and functional form of the potential. The short-range contributions are chosen as angular-dependent many-body bond-order potentials, which can be understood as an extension of a Finnis-Sinclair type potential.

Item Type: Article
Erschienen: 2009
Creators: Albe, Karsten and Nord, J. and Nordlund, K.
Title: Dynamic charge-transfer bond-order potential for gallium nitride
Language: English
Abstract:

We present an analytical interatomic potential for gallium nitride which is based on a new environment-dependent dynamic charge-transfer model. The model consists of a short-ranged bond-order potential that accounts for covalent/metallic interactions and an ionic Coulomb potential with effective point charges that are dynamically adjusted. In contrast to established models, these point charges are distance-dependent and vary with the number and type of nearest neighbour atoms. The basic concepts stem from the idea of bond charges. We assume pairwise symmetric charge transfer between atoms of different type forming a bond. Charge contributions of all bonds to an atomic site are weighted and added, yielding the effective charge per atom. Mulliken charges, as obtained from density-functional theory calculations within the local-density approximation, are used for adjusting the parameters and functional form of the potential. The short-range contributions are chosen as angular-dependent many-body bond-order potentials, which can be understood as an extension of a Finnis-Sinclair type potential.

Journal or Publication Title: Philos. Mag.
Volume: 89
Number: 34-36
Publisher: Taylor & Francis
Uncontrolled Keywords: computer simulation, ionic compounds, interatomic potential, molecular dynamics
Divisions: 11 Department of Materials and Earth Sciences > Material Science > Materials Modelling
11 Department of Materials and Earth Sciences > Material Science
11 Department of Materials and Earth Sciences
Date Deposited: 28 Feb 2012 15:28
Official URL: http://www.tandfonline.com/doi/abs/10.1080/14786430903313708
Identification Number: doi:10.1080/14786430903313708
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